GENERAL INFO

Title: 000222843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.180468520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -2.4649 0.0266 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5657 -107.5012 -103.2840 -0.0240 1.5448 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -809.180480284 Eh
Zero-point correction 0.322160 Eh
Thermal correction to Energy 0.341542 Eh
Thermal correction to Enthalpy 0.342487 Eh
Thermal correction to Gibbs Free Energy 0.274423 Eh
Sum of electronic and zero-point Energies -808.858320 Eh
Sum of electronic and thermal Energies -808.838938 Eh
Sum of electronic and thermal Enthalpies -808.837994 Eh
Sum of electronic and thermal Free Energies -808.906057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.4651 0.0036 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6015 -107.4568 -103.2475 -0.0125 1.5167 0.0172

Report data Creative Commons License
This HTML file Creative Commons License